title: The first X-ray crystal structure of the glucocorticoid receptor bound to a non-steroidal agonist.
abstract: The amino-pyrazole 2,6-dichloro-N-ethyl benzamide 1 is a selective GR agonist with dexamethasone-like in vitro potency. Its X-ray crystal structure in the GR LBD (Glucocorticoid ligand-binding domain) is described and compared to other reported structures of steroidal GR agonists in the GR LBD (3E7C).
authors.affiliation: Department of Computational and Structural Chemistry, Molecular Discovery Research, GlaxoSmithKline, 5 Moore Drive, Research Triangle Park, NC 27709, USA. kevin.p.madauss@gsk.com
authors.forename: Kevin P
authors.initials: KP
authors.lastname: Madauss
authors.forename: Randy K
authors.initials: RK
authors.lastname: Bledsoe
authors.forename: Iain
authors.initials: I
authors.lastname: Mclay
authors.forename: Eugene L
authors.initials: EL
authors.lastname: Stewart
authors.forename: Iain J
authors.initials: IJ
authors.lastname: Uings
authors.forename: Gordon
authors.initials: G
authors.lastname: Weingarten
authors.forename: Shawn P
authors.initials: SP
authors.lastname: Williams
mesh_terms: D001549:Benzamides / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D018360:Crystallography, X-Ray; D003907:Dexamethasone / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011720:Pyrazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D011965:Receptors, Glucocorticoid / Q000819:agonists*; D013329:Structure-Activity Relationship
chemical_list: D001549:Benzamides; D011720:Pyrazoles; D011965:Receptors, Glucocorticoid; C534101:amino-pyrazole 2,6-dichloro-N-ethyl benzamide; D003907:Dexamethasone